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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
79660
Molecular Scaffold
dfE@@@iJUaLHjjjkDfHh@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
CN([C@H]1[C@H]2N[C@@H]22)[C@@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-9-5-3-4(8-3)6(5,9)2-7/h3-5,8H,1H3/t3-,4-,5+,6+,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NOPQNSILJIEZMV-FRTZRQMYSA-N